| EPSRC Reference: |
GR/M90382/01 |
| Title: |
WEAK INTERACTIONS IN MOLECULAR SOLIDS & COMPLEXES CHARACTERISED BY NOVEL CHARGE-DENSITY-BASED CRITERIA |
| Principal Investigator: |
Mallinson, Dr P |
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| Department: |
School of Chemistry |
| Organisation: |
University of Glasgow |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 May 2000 |
Ends: |
31 July 2001 |
Value (£): |
40,067
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The basic building blocks in supramolecular chemical syntheses are essentially designed on the basis of weak interactions among the participating molecules. Most of these synthons have been derived from statistical analysis of structural data in the Cambridge Structural Database. The use of properties of charge density distributions obtained by us from both theory and experiment has recently demonstrated that such studies provide meaningful and reliable inputs for the generation of synthons. Charge density properties derived from high resolution X-ray and neutron diffraction data or proton sponge 1, 8-bis (dimethylaminoaphthalene) (DMAN) compare well with ab initio values and provide realistic estimates of C-H.O and C-H.pi interactions. A synchrotron X-ray diffraction data set for 4-styryl-7-fluorocoumarin has revealed properties involving F.F interactions, again comparing well with ab initio results. The proposed project will focus on a variety of other weak interactions such as C-H.F, Cl.Cl, Br.Br, pi.pi, C=O.pi. The high resolution X-ray data from the synchrotron will be used to compute precise charge density properties for comparison with high level ab initio M.O calculations. This is expected to provide a simplified picture of weak interactions in a supramolecular assembly, and suggest inputs for the design of new synthons.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.gla.ac.uk |